2-(3-fluorophenoxy)-1-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 556197
• 分子式: C18H25FN2O3
• 平均质量: 336.4011032
• 单一同位素质量: 336.18492089
• SMILES: N1(C(=O)COc2cc(F)ccc2)C[C@H]([C@H](C1)CO)CN1CCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCC1)C(=O)COc1cccc(c1)F
• InChI: InChI=1S/C18H25FN2O3/c19-16-4-3-5-17(8-16)24-13-18(23)21-10-14(15(11-21)12-22)9-20-6-1-2-7-20/h3-5,8,14-15,22H,1-2,6-7,9-13H2/t14-,15-/m1/s1
• InChIKey: VYTDLASEHVDTTH-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluorophenoxy)-1-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(3-fluorophenoxy)-1-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethanone
• 别名: [(3R*,4R*)-1-[(3-fluorophenoxy)acetyl]-4-(1-pyrrolidinylmethyl)-3-pyrrolidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.388464
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8321247
• LogD (pH = 7.4): -1.500735
• Log P: 0.53671265
• 摩尔折射率: 89.8496 cm^3
• 极化性: 34.69253 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.83
• LOG S: -2.36
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6